ACCESSION: MSBNK-NaToxAq-NA003221
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2299

CH$NAME: 8-Prenylnaringenin
CH$NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₀O₅
CH$EXACT_MASS: 340.1311
CH$SMILES: CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)C
CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
CH$LINK: CAS 53846-50-7
CH$LINK: CHEBI 50207
CH$LINK: KEGG C18023
CH$LINK: PUBCHEM CID:480764
CH$LINK: INCHIKEY LPEPZZAVFJPLNZ-SFHVURJKSA-N
CH$LINK: CHEMSPIDER 421848
CH$LINK: COMPTOX DTXSID60333083

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.902 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 341.1384
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-014i-0900000000-c9e7a9c0eaacde3b9b58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.15
  68.9971 C3HO2+ 1 68.9971 -0.12
  69.0335 C4H5O+ 1 69.0335 0.42
  79.0179 C5H3O+ 1 79.0178 0.13
  81.0334 C5H5O+ 1 81.0335 -0.78
  92.9971 C5HO2+ 1 92.9971 -0.14
  97.0284 C5H5O2+ 1 97.0284 0.3
  99.0077 C4H3O3+ 1 99.0077 0.62
  107.0491 C7H7O+ 1 107.0491 -0.27
  109.0284 C6H5O2+ 1 109.0284 0.38
  119.0492 C8H7O+ 1 119.0491 0.69
  121.0648 C8H9O+ 1 121.0648 0.32
  123.0077 C6H3O3+ 1 123.0077 0.41
  137.0234 C7H5O3+ 1 137.0233 0.48
  141.0183 C6H5O4+ 1 141.0182 0.72
  147.0078 C8H3O3+ 1 147.0077 1.19
  147.0441 C9H7O2+ 1 147.0441 0.1
  157.0654 C11H9O+ 1 157.0648 4.03
  165.0183 C8H5O4+ 1 165.0182 0.56
  169.0647 C12H9O+ 1 169.0648 -0.35
  171.0442 C11H7O2+ 1 171.0441 0.6
  179.034 C9H7O4+ 1 179.0339 0.45
  183.0288 C8H7O5+ 1 183.0288 0.09
  185.0599 C12H9O2+ 1 185.0597 1.19
  197.0446 C9H9O5+ 1 197.0444 0.51
  197.0597 C13H9O2+ 1 197.0597 0.06
  211.076 C14H11O2+ 1 211.0754 3.27
  213.0548 C13H9O3+ 1 213.0546 0.7
  243.064 C14H11O4+ 1 243.0652 -4.69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0177 11535.3 22
  68.9971 5419.8 10
  69.0335 2664.1 5
  79.0179 4909 9
  81.0334 7891 15
  92.9971 5651.3 11
  97.0284 5083.8 9
  99.0077 6845.3 13
  107.0491 18615.7 36
  109.0284 4910.9 9
  119.0492 5775.5 11
  121.0648 6630.3 12
  123.0077 31905.6 62
  137.0234 18768.4 36
  141.0183 11692.6 22
  147.0078 1583.4 3
  147.0441 9363.2 18
  157.0654 1245.7 2
  165.0183 512575.9 999
  169.0647 2820.7 5
  171.0442 1742.8 3
  179.034 6817.6 13
  183.0288 20282.3 39
  185.0599 2036.3 3
  197.0446 3700.4 7
  197.0597 2529.2 4
  211.076 1274.7 2
  213.0548 2730.5 5
  243.064 1292.9 2
//